1GA0

STRUCTURE OF THE E. CLOACAE GC1 BETA-LACTAMASE WITH A CEPHALOSPORIN SULFONE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1999-02-10
Detector	ADSC QUANTUM 4
Wavelength(s)	0.935
Spacegroup name	P 21 21 2
Unit cell lengths	77.000, 69.000, 62.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.600
R-factor	0.183
Rwork	0.181
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gce
RMSD bond length	0.009
RMSD bond angle	1.470
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.600	1.600
Rmerge	0.087	0.310
Total number of observations	94739 *
Number of reflections	29788	7159 *
<I/σ(I)>	7.8	2.7
Completeness [%]	66.1	32.2
Redundancy	3.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	6.3 mg/ml enzyme, 5.5% PEG 3350, 9 mM imidazole; over a reservoir of 24% PEG 3350. Crystal was reacted with 9 mM DVR-II-41s in 15 mM imidazole/28% PEG 3350, pH 7.0 for 3 hr. and then soaked in an identical solution for 35 min. The crystal was soaked in a cryo-protectant solution of 25% glycerol/20 mM HEPES (pH 7)/24% PEG for 2 min. prior to cryo-freezing., VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG3350	5.6 (%)
2	1	drop	imidazole	9.1 (mM)
3	1	reservoir	PEG	24 (%)